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Snurr Research Group (@snurr-group)

snurr-group

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Location 🇺🇸 United States
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mofid

A system for rapid identification and analysis of metal-organic frameworks

web-mofid

Hosting the MOFid website -- update via `make github-web` in https://github.com/snurr-group/mofid

mofdb

Chemoinformatics database for Metal Oraganic Frameworks ~5Millions rows. Comprehensive API and database format.

2D-energy-histogram

R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity

energygrid

R code that performs Machine Learning using histograms generated from energy grids calculated by RASPA.

Xylene-Screen-MOFs

Script that takes in text restart file using three-site model xylene and converts it to text restart file of full model xylene

GCMC-Gelman-Rubin-Wrapper

A wrapper that runs GCMC simulation using RASPA, and calculates the Gelman-Rubin convergence factor after the simulation is done and restart the simulation if needed.

Music-code

Code for the Molecular Simulation Code (Music)

mofdb-x-archive

Archive of all changes to mofdb. Useful if trying to reproduce another researcher's results.

MOFsite

tobacco_mofs_mc_0_node

In tobacco 1.0 database, the structures generated with mc_0 node have two hydrogen atoms not deleted. Here are the cifs with these hydrogen atoms removed.